N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide

C28H37NO — CID 171577019

IUPACN-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(CC23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37NO/c30-26(28-15-22-7-23(16-28)9-24(8-22)17-28)29-25-3-1-2-18(10-25)11-27-12-19-4-20(13-27)6-21(5-19)14-27/h1-3,10,19-24H,4-9,11-17H2,(H,29,30)
InChIKeyAMAMQJQHFMHUGQ-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.60
Rot. Bonds4

About N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide

N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide (PubChem CID 171577019) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
PubChem CID171577019
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC NameN-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1cccc(CC23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37NO/c30-26(28-15-22-7-23(16-28)9-24(8-22)17-28)29-25-3-1-2-18(10-25)11-27-12-19-4-20(13-27)6-21(5-19)14-27/h1-3,10,19-24H,4-9,11-17H2,(H,29,30)
InChIKeyAMAMQJQHFMHUGQ-UHFFFAOYSA-N
XLogP6.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-(3-cyanophenyl)adamantane-1-carboxamide
CID 7788359
N-(3-isocyanatophenyl)adamantane-1-carboxamide
CID 169353747
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
N-[3-(dicyclohexylamino)phenyl]adamantane-1-carboxamide
CID 171576970
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]adamantane-1-carboxamide
CID 108924095
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
N-[3-(1-acetamidoethyl)phenyl]adamantane-1-carboxamide
CID 16762867
N-[3-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 54787575
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide (CID 171577019) is N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide is O=C(Nc1cccc(CC23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide?
The InChIKey is AMAMQJQHFMHUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c30-26(28-15-22-7-23(16-28)9-24(8-22)17-28)29-25-3-1-2-18(10-25)11-27-12-19-4-20(13-27)6-21(5-19)14-27/h1-3,10,19-24H,4-9,11-17H2,(H,29,30).
What are the key properties of N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide?
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide has a molecular weight of 403.61 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 171577019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).